2,4(1H,3H)-Pyrimidinedione,5-methyl-

The Thymine, with the CAS registry number 65-71-4 and EINECS registry number 200-616-1, has the systematic name of 5-methylpyrimidine-2,4(1H,3H)-dione. The molecular formula of this chemical is C₅H₆N₂O₂. It is a kind of white crystalline powder, and belongs to the following product categories: Pyridines, Pyrimidines, Purines and Pteredines; Pyridine; Heterocyclic Compounds;Biochemistry; Nucleobases and their analogs; Nucleosides, Nucleotides & Related Reagents; Nucleic acids.

The Thymine is one of the four nucleobases in the nucleic acid of DNA. In RNA, thymine is replaced with uracil in most cases. In DNA, thymine (T) binds to adenine (A) via two hydrogen bonds, thus stabilizing the nucleic acid structures. And it is often used as immunopotentiator to treat immunodeficiency disorder, such as thymic hypoplasia and ataxia telangiectasia.

The physical properties of Thymine are as following: (1)# of Rule of 5 Violations: 0 ; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 10.93; (5)ACD/KOC (pH 7.4): 10.419; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 58.2 Å²; (10)Index of Refraction: 1.49; (11)Molar Refractivity: 29.712 cm³; (12)Molar Volume: 102.793 cm³; (13)Polarizability: 11.779×10^-24cm³; (14)Surface Tension: 35.741 dyne/cm; (15)Density: 1.227 g/cm³.

Preparation of Thymine: This chemical can be prepared by 5-bromo-6-hydroxy-5-methyl-dihydro-pyrimidine-2,4-dione. The reaction will need reagents CuSO₄ and ascorbic acid, and the solvent H₂O. The reaction time is 5 minutes with ambient temperature, and the yield is about 92.9%. 

Uses of Thymine: It can react with piperidine and formaldehyde to produce 5-methyl-1,3-bis-piperidin-1-ylmethyl-1H-pyrimidine-2,4-dione. This reaction will need solvent ethanol. The reaction time is 2 hours with heating, and the yield is about 90%. 

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Do not breathe dust and then try to avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c[nH]c(=O)[nH]c1=O
(2)InChI: InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
(3)InChIKey: RWQNBRDOKXIBIV-UHFFFAOYAL

The toxicity data is as follows: